1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
X-ray absorption and natural circular dichroism spectra of : A theoretical study using the complex polarization propagator approach
Rent:
Rent this article for
USD
10.1063/1.2937906
/content/aip/journal/jcp/128/23/10.1063/1.2937906
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/23/10.1063/1.2937906

Figures

Image of FIG. 1.
FIG. 1.

Molecular structure and atomic labeling of .

Image of FIG. 2.
FIG. 2.

X-ray absorption (upper panel) and circular dichroism spectra (lower panel) at the -edge of the -isomer of . For XAS the individual components and the orientational average of the cross section are shown. The averaged cross section and the extinction coefficent are determined with use of two different basis sets: 6-31G and . An overall spectral shift of has been applied. The lifetime broadening is chosen as .

Tables

Generic image for table
Table I.

Characterization of main peaks in the carbon -edge absorption spectrum of . The atomic weights of hole orbitals are shown for different polarizations of the electric field. The atomic and peak labeling refer to Figs. 1 and 2 (upper panel), respectively.

Generic image for table
Table II.

Characterization of main peaks in the carbon -edge circular dichroism spectrum of . The atomic weights of hole orbitals are shown for the diagonal elements of the -tensor. The atomic and peak labeling refer to Figs. 1 and 2 (lower panel), respectively. Energies are given in eV and extinction coefficients in .

Loading

Article metrics loading...

/content/aip/journal/jcp/128/23/10.1063/1.2937906
2008-06-17
2014-04-21
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: X-ray absorption and natural circular dichroism spectra of C84: A theoretical study using the complex polarization propagator approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/23/10.1063/1.2937906
10.1063/1.2937906
SEARCH_EXPAND_ITEM